Mrv0541 02241218182D          

 10 10  0  0  0  0            999 V2000
   -1.4278    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004605

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=NC=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3

> <INCHI_KEY>
QUNOTZOHYZZWKQ-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.834305313093697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methylpyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.38723102466666653

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.625162658864244

> <JCHEM_PKA_STRONGEST_BASIC>
0.4441164841397892

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
36.3665

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylpyrazin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-ACETYL-3-METHYLPYRAZINE

> <CAS>
23787-80-6

$$$$